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ilff / old.il.ff
Changed name of F atom in PF6 anion.

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# il.ff (kJ/mol, A, deg), version 2013/10/08
# Molecular force field for ionic liquids
# DL_POLY format except dihedral functions that may have 4 cosine terms.
# K. Shimizu, A. Podgorsek, F. Hammami, L. Gontrani, M. Mishra
# J. Canongia Lopes, A. Padua
# questions to: agilio.padua@univ-bpclermont.fr

ATOMS
# i  m/amu    q/e    field  sig    eps
# dialkylimidazolium JPCB108:2038(2004)
C1   12.011  -0.17   lj     3.50   0.27614  0.0
C2   12.011   0.01   lj     3.50   0.27614  0.0
CE   12.011  -0.05   lj     3.50   0.27614  0.0
CS   12.011  -0.12   lj     3.50   0.27614  0.0
CT   12.011  -0.18   lj     3.50   0.27614  0.0
CR   12.011  -0.11   lj     3.55   0.29288  0.0
CW   12.011  -0.13   lj     3.55   0.29288  0.0
HA    1.008   0.21   lj     2.42   0.12552  0.0
HCR   1.008   0.21   lj     2.42   0.12552  0.0
HCW   1.008   0.21   lj     2.42   0.12552  0.0
HC    1.008   0.06   lj     2.50   0.12552  0.0
H1    1.008   0.13   lj     2.50   0.12552  0.0
NA   14.007   0.15   lj     3.25   0.71128  0.0
# alkylimidazolium JPCB110:19586(2006)
NAH  14.007  -0.21   lj     3.25   0.71128  0.0
CRH  12.011   0.00   lj     3.55   0.29288  0.0
CWH  12.011  -0.03   lj     3.55   0.29288  0.0
HNA   1.008   0.37   lj     0.00   0.00000  0.0
# dialkylmethylmidazolium JPCB112:5039(2008)
CRM  12.011   0.19   lj     3.55   0.29288  0.0
NAM  14.007   0.04   lj     3.25   0.71128  0.0
CCR  12.011  -0.26   lj     3.50   0.27614  0.0
# alkenylimidazolium OPLS-AA: unpublished
CM   12.011  -0.115  lj     3.55   0.31798  0.0
CMT  12.011  -0.230  lj     3.55   0.31798  0.0
HCM  1.008    0.115  lj     2.42   0.12552  0.0
CAL  12.011   0.170  lj     3.55   0.31798  0.0
HAL  1.008   -0.020  lj     2.42   0.12552  0.0
C1M  12.011  -0.04   lj     3.50   0.27614  0.0
# alcohols OPLS-AA JACS118:11225(1996); JPC100:18010(1996)
CTO  12.011   0.145  lj     3.50   0.27614  0.0  
H1O   1.008   0.040  lj     2.50   0.12552  0.0
OH   15.999  -0.683  lj     3.12   0.71128  0.0
HO    1.008   0.418  lj     0.00   0.00000  0.0
# alkoxy imidazolium JPCB114:3592(2010)
C2O  12.011   0.275  lj     3.50   0.27614  0.0
# esters OPLS-AA JCC22:1340(2001)
CC   12.011   0.51   lj     3.75   0.43932  0.0  
OC   15.999  -0.43   lj     2.96   0.87864  0.0
OS   15.999  -0.33   lj     3.00   0.71176  0.0
HOS   1.008   0.03   lj     2.42   0.06276  0.0
#CMO  12.011   0.16   lj     3.50   0.27614  0.0
CEO  12.011   0.19   lj     3.50   0.27614  0.0
# ether OPLS-AA
OE   15.999  -0.40   lj     2.96   0.87864  0.0
COE  12.011   0.11   lj     3.50   0.27614  0.0
C2E  12.011   0.27   lj     3.50   0.27614  0.0
# thiols OPLS-AA JACS118:11225(1996)
SH   32.066  -0.435  lj     3.55   1.04600  0.0
HS    1.008   0.255  lj     0.00   0.00000  0.0
CTS  12.011   0.060  lj     3.50   0.27614  0.0
# thioimidazolium
C2S  12.011   0.190  lj     3.50   0.27614  0.0
# fluoroalkylimidazolium JPCB114:3592(2010) 
C1H  12.011  -0.05   lj     3.50   0.27614  0.0
C3F  12.011   0.12   lj     3.50   0.27614  0.0
# pyridinium JCSPerkin2:2365(1999)
NAP  14.007   0.15   lj     3.25   0.71128  0.0
CA1  12.011   0.00   lj     3.55   0.29288  0.0
CA2  12.011  -0.07   lj     3.55   0.29288  0.0
CA3  12.011   0.02   lj     3.55   0.29288  0.0
HAP   1.008   0.15   lj     2.42   0.12552  0.0
# ammonium (also pyrrolidinium) OPLS-AA JACS121:4827(1999), AMBER
N3   14.007   0.12   lj     3.25   0.71128  0.0
H     1.008   0.13   lj     2.50   0.12552  0.0
# phosphonium OPLS-AA
P3   30.974   0.68   lj     3.74   0.8368   0.0
C1P  12.011  -0.31   lj     3.50   0.27614  0.0
# tetrafluoroborate anion
B    10.811   0.96   lj     3.58   0.3975   0.0
FB   18.998  -0.49   lj     3.12   0.2552   0.0
# hexafluorophosphate JCSPerkin2:2365(1999)
P    30.974   1.34   lj     3.74   0.8368   0.0
FP   18.998  -0.39   lj     3.12   0.2552   0.0
# nitrate JPCB108:2038(2004)
NN   14.007   0.95   lj     3.06   0.3380   0.0
ON   15.999  -0.65   lj     2.77   0.6100   0.0
# chloride JPCB108:2038(2004)
Cl   35.453  -1.00   lj     3.65   0.8300   0.0
# bromide JPCB110:19586(2006)
Br   79.904  -1.00   lj     3.97   0.8600   0.0
# bistriflylamide JPCB108:16893(2004)
F1   18.998  -0.16   lj     2.95   0.22175  0.0
CBT  12.011   0.35   lj     3.50   0.27614  0.0
SBT  32.066   1.02   lj     3.55   1.04600  0.0
OBT  15.999  -0.53   lj     2.96   0.87864  0.0
NBT  14.000  -0.66   lj     3.25   0.71128  0.0
# triflate anion JPCB108:16893(2004)
OTF  15.999  -0.63   lj     2.96   0.87864  0.0
# bis(fluorosulfonyl)amide
FSI  18.998  -0.13   lj     2.95   0.22175  0.0
# longer perfluoroalkanerosulfonylamides
C1F  12.011   0.19   lj     3.50   0.27614  0.0
# perfluoroalkanes OPLS-AA JPCA105:4118(2001)
CTF  12.011   0.36   lj     3.50   0.27614  0.0
CSF  12.011   0.24   lj     3.50   0.27614  0.0
F    18.998  -0.12   lj     2.95   0.22175  0.0
# dicyanamide JPCB110:19586(2006)
N3A  14.000  -0.76   lj     3.25   0.71128  0.0
CZA  12.011   0.64   lj     3.30   0.27614  0.0
NZA  14.000  -0.76   lj     3.20   0.71128  0.0
# alkylsulfates JPCB112:5039(2008)
SO   32.066   1.18   lj     3.55   1.04600  0.0
OS4  15.999  -0.65   lj     3.15   0.83700  0.0
OC4  15.999  -0.45   lj     2.90   0.58600  0.0
CS4  12.011   0.22   lj     3.50   0.27600  0.0
HS4   1.008   0.00   lj     2.50   0.12600  0.0
# alkylsulfonates JPCB112:5039(2008)
SO   32.066   1.18   lj     3.55   1.04600  0.0
OS3  15.999  -0.68   lj     3.15   0.83700  0.0
CS3  12.011  -0.14   lj     3.50   0.27600  0.0
HS3   1.008   0.00   lj     2.50   0.12600  0.0
# acetate OPLS-AA
O2   15.999  -0.80   lj     2.96   0.87860  0.0
CO2  12.011   0.70   lj     3.75   0.43930  0.0
CTA  12.011  -0.28   lj     3.50   0.27614  0.0
# aromatics OPLS-AA JACS 118: 11225 (1996)
CA   12.011  -0.115  lj     3.55   0.43932  0.0  
HA    1.008   0.115  lj     2.42   0.12552  0.0
# toluene OPLS-AA JACS 118: 11217 (1996); J Comput Chem 25: 1322 (2004)
CAP  12.011  -0.154  lj     3.55   0.43932  0.0
CAM  12.011  -0.145  lj     3.55   0.43932  0.0
CAO  12.011  -0.147  lj     3.55   0.43932  0.0
CAT  12.011  -0.081  lj     3.55   0.43932  0.0
HAT   1.008   0.148  lj     2.42   0.12552  0.0
C1T  12.011   0.039  lj     3.50   0.27614  0.0

TRANSLATION
# equivalence between atoms and labels in bonds, angles and dihedrals
# this is because atoms that have the same role in bonds, angles and
# dihedrals have many times different electrostatic charges and therefore
# differrent labels for the purpose of nonbonded interactions
HA HCW
HA HCR
HA HNA
HA HAP
HA HAT
HC H1
HC HCM
HC HOS
HC HAL
HC HT
HC HS4
HC HS3
F  F1
F  FSI
CT C1
CT C2
CT CE
CT CS
CT C1H
CT CCR
CT C1P
CT C1T
CT CTO
CT C2O
CT CTS
CT C2S
CT CMO
CT CEO
CT COE
CT C2E
CT CTA
CT CAL
CT C1M
CT CTT
CT CS4
CT CS3
CM CMT
CF CBT
CF C1F
CF C3F
CF CSF
CF CTF
CA CA1
CA CA2
CA CA3
CA CAP
CA CAM
CA CAO
CA CAT
CR CRH
CR CRM
CW CWH
NA NAH
NA NAM
NA NAP
OS OS4
OS OS3
OC OC4
OBT OTF

BONDS
# i  j    type    re/A    ka/kJmol-1 (negative means a rigid constraint)
# alkanes OPLS-AA JACS118:11225(1996); JPC100:18010(1996)
HC   CT   harm    1.090  -2845
CT   CT   harm    1.529   2242
# dialkylimidazolium JPCB108:2038(2004)
CR   HA   harm    1.080  -2845
CW   HA   harm    1.080  -2845
CR   NA   harm    1.315   3992
CW   NA   harm    1.378   3574
CW   CW   harm    1.341   4352
NA   CT   harm    1.466   2820
# alkylimidazolium OPLS-AA JPCB110:19586(2006)
NA   HA   harm    1.010  -3632
# dialkylimethylmidazolium
CR   CT   harm    1.510   2653
# alkenylimidazolium OPLS-AA
CT   CM   harm    1.510   2652.65
HC   CM   harm    1.080  -2845.12
CM   CM   harm    1.340   4594.03
# alcohols OPLS-AA JACS118:11225(1996); JPC100:18010(1996)
CT   OH   harm    1.410   2678.0
HO   OH   harm    0.945  -4628.0
# esters OPLS-AA JCC22:1340(2001)
CC   OC   harm    1.200   4770.0
CT   CC   harm    1.522   2653.0
CC   OS   harm    1.344   1791.0
CT   OS   harm    1.437   2678.0
# ethers OPLS-AA
CT   OE   harm    1.410   2678.0
# thiols OPLS-AA JACS118:11225(1996)
CT   SH   harm    1.810   1857.7
SH   HS   harm    1.336  -2292.8
# pyridinium OPLS-AA Theochem424:145(1998)
CA   HA   harm    1.080  -3071
CA   CA   harm    1.380   3925
CA   NA   harm    1.340   4042
NA   CT   harm    1.480   2820
# ammonium (also pyrrolidinium) OPLS-AA JACS121:4827(1999), AMBER
N3   CT   harm    1.471   3071
H    N3   harm    1.010  -3632
# phosphonium OPLS-AA JPCB110:19586(2006)
P3   CT   harm    1.81    3550
# tetrafluoroborate 
B    FB   harm    1.394   3235
# hexafluorophosphate JCSPerkin2:2365(1999)
P    FP   harm    1.606   3100
# nitrate JPCB108:2038(2004)
NN   ON   harm    1.226   5307
# triflate and bistriflylamide JPCB108:16893(2004)
#CBT  FBT  harm    1.323   3698
CF   SBT  harm    1.818   1950
SBT  OBT  harm    1.437   5331
NBT  SBT  harm    1.570   3137
# bis(fluorosulfonyl)amide
F    SBT  harm    1.575   1879
# longer perfluoroalkanerosulfonylamides
# perfluoroalkanes OPLS-AA JPCA105:4118(2001)
F    CF   harm    1.332   3071.06
CF   CF   harm    1.529   2242.62
CT   CF   harm    1.529   2242.62
# dicyanamide JPCB110:19586(2006)
N3A  CZA  harm    1.310   4206
CZA  NZA  harm    1.157   7746
# alkylsulfates JPCB112:5039(2008)
CT   OC   harm    1.402    745.8
OS   SO   harm    1.455   5331
OC   SO   harm    1.633   1789.6
# alkylsulfonates JPCB112:5039(2008)
CT   SO   harm    1.792   1970
# acetate OPLS-AA JPCB (2004)
CO2  O2   harm    1.250   5489.0
CT   CO2  harm    1.522   2653.0
# phenyl AMBER JACS 117: 5179 (1995)
CT   CA   harm    1.510   2652.7

ANGLES
# i  j    k     type      th/deg   ka/kjmol-1
# alkanes OPLS-AA JACS118:11225(1996); JPC100:18010(1996)
CT   CT   CT    harm      112.7    488.3
CT   CT   HC    harm      110.7    313.8 
HC   CT   HC    harm      107.8    276.1 
# dialkylimidazolium JPCB108:2038(2004)
CW   NA   CR    harm      108.0    585.8
CW   NA   CT    harm      125.6    585.8
CR   NA   CT    harm      126.4    585.8
NA   CR   HA    harm      125.1    292.9
NA   CR   NA    harm      109.8    585.8
NA   CW   CW    harm      107.1    585.8
NA   CW   HA    harm      122.0    292.9
CW   CW   HA    harm      130.9    292.9
NA   CT   HC    harm      110.7    313.8
NA   CT   CT    harm      112.7    488.3
# alkylimlidazolium JPCB110:19586(2006)
CR   NA   HA    harm      125.4    292.9
CW   NA   HA    harm      126.6    292.9
# dialkylimethylmidazolium JPCB112:5039(2008)
CT   CR   NA    harm      125.8    585.8
CR   CT   HC    harm      110.7    313.8  
# alkenylimidazolium OPLS-AA
CT   CT   CM    harm      111.1    527.18
CM   CM   CT    harm      124.0    585.76
HCM  CM   CM    harm      120.0    292.88
HCM  CM   CT    harm      117.0    292.88
HCM  CT   CM    harm      109.5    292.88
CM   CT   HC    harm      109.5    292.88
HCM  CM   HCM   harm      114.3    292.88
NA   CT   CM    harm      112.7    488.3
# alcohols OPLS-AA JACS118:11225(1996); JPC100:18010(1996)
CT   CT   OH    harm      109.50   418.40
HC   CT   OH    harm      109.50   292.88
CT   OH   HO    harm      108.50   460.24
# esters OPLS-AA JCC22:1340(2001) 
CT   CC   OC    harm      125.00   669.00
HC   CT   CC    harm      109.50   313.80
OS   CC   OC    harm      125.00   694.50
OS   CC   CT    harm      110.00   677.80
CT   OS   CC    harm      115.00   694.50
HC   CT   OS    harm      109.50   292.88
CT   CT   OS    harm      109.50   418.40
CT   CT   CC    harm      111.10   527.18
NA   CT   CC    harm      112.7    500.00
# ethers OPLS-AA
CT   OE   CT    harm      109.50   502.08
CT   CT   OE    harm      109.50   418.40
HC   CT   OE    harm      109.50   292.88
# thiols OPLS-AA JACS118:11225(1996)
CT   SH   HS    harm       96.00   368.19
CT   CT   SH    harm      108.60   418.40
HC   CT   SH    harm      109.50   292.88
# semifluorinated alkanes JPCA106:10116(2002)
HC   CT   CF    harm      110.70   313.80
F    CF   CT    harm      109.50   418.40
CT   CF   CF    harm      112.70   488.27
CT   CT   CF    harm      112.70   488.27
# pyridinium OPLS-AA Theochem424:145(1998), JCSPerkin2:2365(1999) 
CA   CA   CA    harm      120.0    527.2
CA   CA   HA    harm      120.0    292.9
CA   CA   NA    harm      120.0    585.8
CA   NA   CA    harm      120.4    585.8
CA   NA   CT    harm      119.8    585.8
NA   CA   HA    harm      120.0    292.9
NA   CT   HC    harm      109.5    292.9
# ammonium (also pyrrolidinium) OPLS-AA JACS121:4827(1999), AMBER
N3   CT   CT    harm      109.5    669.4
CT   N3   CT    harm      109.5    418.4
HC   CT   N3    harm      109.5    209.2
H    N3   CT    harm      109.5    418.4
# phosphosphonium OPLS-AA JPCB110:19586(2006)
CT   P3   CT    harm      109.5    607.8
HC   CT   P3    harm      110.1    389.9
CT   CT   P3    harm      115.2    509.1
# tetrafluoroborate anion
FB   B    FB    harm      109.5    669.5
# hexafluorophosphate JCSPerkin2:2365(1999)
FP   P    FP    harm       90.0   1165
# nitrate JPCB108:2038(2004)
ON   NN   ON    harm      120.0   1011
# triflate and bistriflylamide JPCB108:16893(2004)
#FBT  CBT  FBT   harm      107.1    781
F    CF   SBT   harm      111.7    694
OBT  SBT  OBT   harm      118.5    969
CF   SBT  OBT   harm      102.6    870
NBT  SBT  OBT   harm      113.6    789   
NBT  SBT  CF    harm      103.5    764   
SBT  NBT  SBT   harm      125.6    671   
# bis(fluorosulfonyl)amide
F    SBT  OBT   harm      104.1   1077
F    SBT  NBT   harm      103.0    902   
# longer perfluoroalkanerosulfonylamides
SBT  CF   CF    harm      115.9    418.4
# perfluoroalkanes OPLS-AA JPCA105:4118(2001)
F    CF   F     harm      109.10   644.34
F    CF   CF    harm      109.50   418.40
CF   CF   CF    harm      112.70   488.27
# dicyanamide JPCB110:19586(2006)
CZA  N3A  CZA   harm      118.5    362
N3A  CZA  NZA   harm      175.2    425
# alkylsulfates JPCB112:5039(2008)
OS   SO   OS    harm      114.00   969.00
OC   SO   OS    harm      103.50  1239.62
CT   OC   SO    harm      116.60   300.45
HC   CT   OC    harm      109.70   488.68
CT   CT   OC    harm      107.80   765.57
# alkylsulfonates JPCB112:5039(2008)
CT   SO   OS    harm      104.50   870.00
HC   CT   SO    harm      107.30   390.30
CT   CT   SO    harm      113.30   583.00
# acetate OPLS-AA JPCB (2004)
O2   CO2  O2   harm       126.00   669.4
CT   CO2  O2   harm       117.00   585.8
HC   CT   CO2  harm       109.50   298.9
# phenyl AMBER JACS 117: 5179 (1995)
CA   CA   CT   harm       120.00   585.76
CA   CT   HC   harm       109.50   418.4  
NA   CT   CA   harm       111.30   585.76

DIHEDRALS
# i  j    k    l    type     v1         v2          v3          v4
# alkanes OPLS-AA JACS118:11225(1996); JPC100:18010(1996)
HC   CT   CT   HC   cos3     0.0000     0.0000      1.3305      0.0000
CT   CT   CT   HC   cos3     0.0000     0.0000      1.5313      0.0000
CT   CT   CT   CT   cos3     7.2800    -0.6569      1.1673      0.0000
# dialkylimidazolium JPCB108:2038(2004)
CW   NA   CR   NA   cos3     0.0000    19.4600      0.0000      0.0000
CW   NA   CR   HA   cos3     0.0000    19.4600      0.0000      0.0000
CT   NA   CR   NA   cos3     0.0000    19.4600      0.0000      0.0000
CT   NA   CR   HA   cos3     0.0000    19.4600      0.0000      0.0000
CR   NA   CW   CW   cos3     0.0000    12.5500      0.0000      0.0000
CR   NA   CW   HA   cos3     0.0000    12.5500      0.0000      0.0000
CT   NA   CW   CW   cos3     0.0000    12.5500      0.0000      0.0000
CT   NA   CW   HA   cos3     0.0000    12.5500      0.0000      0.0000
NA   CW   CW   NA   cos3     0.0000    44.9800      0.0000      0.0000
NA   CW   CW   HA   cos3     0.0000    44.9800      0.0000      0.0000
HA   CW   CW   HA   cos3     0.0000    44.9800      0.0000      0.0000
CW   NA   CT   HC   cos3     0.0000     0.0000      0.5190      0.0000
CR   NA   CT   HC   cos3     0.0000     0.0000      0.0000      0.0000
CW   NA   CT   CT   cos3    -7.1535     6.1064      0.7939      0.0000
CR   NA   CT   CT   cos3    -5.2691     0.0000      0.0000      0.0000
NA   CT   CT   CT   cos3    -7.4797     3.1642     -1.2026      0.0000
NA   CT   CT   HC   cos3     0.0000     0.0000      0.3670      0.0000
# improper dialkylimidazolium ring AMBER
#CR   CW   NA   C1   cos3     0.0000     8.3700      0.0000      0.0000
#NA   NA   CR   HA   cos3     0.0000     9.2000      0.0000      0.0000
#NA   CW   CW   HA   cos3     0.0000     9.2000      0.0000      0.0000
# alkylimidazolium ring AMBER
HA   NA   CR   NA   cos3     0.0000    19.4600      0.0000      0.0000
HA   NA   CR   HA   cos3     0.0000    19.4600      0.0000      0.0000
HA   NA   CW   CW   cos3     0.0000    12.5500      0.0000      0.0000
HA   NA   CW   HA   cos3     0.0000    12.5500      0.0000      0.0000
# improper alkylimidazolium ring AMBER
#CR   CW   NA   HA   cos3     0.0000     8.3700      0.0000      0.0000
# dialkylimethylmidazolium JPCB112:5039(2008)
CW   NA   CR   CT   cos3     0.0000    19.4600      0.0000      0.0000
CT   NA   CR   CT   cos3     0.0000    19.4600      0.0000      0.0000
NA   CR   CT   HC   cos3     0.0000     0.0000      0.0000      0.0000
# alkenylimidazolium (OPLS-AA)
CT   CT   CM   HCM  cos3     0.0000     0.0000      1.3305      0.0000
CM   CT   CT   H    cos3     0.0000     0.0000      1.5313      0.0000
HCM  CM   CT   HC   cos3     0.0000     0.0000      1.3305      0.0000
CT   CM   CM   HCM  cos3     0.0000    58.5760      0.0000      0.0000
HCM  CM   CM   HCM  cos3     0.0000    58.5760      0.0000      0.0000
HCM  CM   CT   HC   cos3     0.0000     0.0000      1.3305      0.0000
CM   CM   CT   HC   cos3     0.0000     0.0000     -1.5565      0.0000
CM   CT   CT   CT   cos3     5.4392    -0.2092      0.8368      0.0000
HCM  CM   CT   HC   cos3     0.0000     0.0000      1.33051     0.0000
CM   CM   CT   HC   cos3     0.0000     0.0000     -1.5565      0.0000
CM   CT   CT   HC   cos3     0.0000     0.0000      1.5313      0.0000
CM   CM   CT   CT   cos3     1.4477     1.6945     -3.7823      0.0000
CM   CT   CT   NA   cos3    -6.5464    -0.9714      4.2205      0.0000
CM   CT   NA   CR   cos3     0.0000    11.2968      0.0000      0.0000
CM   CT   NA   CW   cos3     0.0000    11.2968      0.0000      0.0000
NA   CT   CM   CM   cos3     0.0000     0.0000      0.0000      0.0000
NA   CT   CM   HCM  cos3     0.0000     0.0000      0.0000      0.0000
# alcohols OPLS-AA JACS118:11225(1996); JPC100:18010(1996), AMBER98 (OCCO)
HC   CT   OH   HO   cos3     0.0000     0.0000      1.8828      0.0000
CT   CT   OH   HO   cos3    -1.4895    -0.7280      2.0585      0.0000
HC   CT   CT   OH   cos3     0.0000     0.0000      1.9581      0.0000
OH   CT   CT   OH   cos3     0.0000    -9.8324      1.2050      0.0000
# alkoxy imidazolium
NA   CT   CT   OH   cos3    -3.5787    -1.6564      4.9154      0.0000
# esters OPLS-AA JCC22:1340(2001)
CT   CT   CC   OC   cos3     0.0000     0.0000      0.0000      0.0000
HC   CT   CC   OC   cos3     0.0000     0.0000      0.0000      0.0000
CT   CT   CC   OS   cos3     0.0000     0.0000     -1.4853      0.0000
HC   CT   CC   OS   cos3     0.0000     0.0000      0.5523      0.0000
CT   CC   OS   CT   cos3    19.5351    21.4388      0.0000      0.0000
OC   CC   OS   CT   cos3     0.0000    21.4388      0.0000      0.0000
CC   OS   CT   HC   cos3     0.0000     0.0000      0.8284      0.0000
CC   OS   CT   CT   cos3    -5.1045    -0.5272      1.7656      0.0000
HC   CT   CT   CC   cos3     0.0000     0.0000     -1.4477      0.0000
CT   CT   CT   CC   cos3    -7.1002    -1.9079      2.4476      0.0000
HC   CT   CT   OS   cos3     0.0000     0.0000      1.6067      0.0000
CT   CT   CT   OS   cos3    11.4307    -0.9581      2.0292      0.0000     
CW   NA   CT   CC   cos3     4.1274     0.0000      0.0000      0.0000
CR   NA   CT   CC   cos3     0.0000     0.0000      0.0000      0.0000
NA   CT   CC   OC   cos3    -9.1642    14.1359      1.0771      0.0000
NA   CT   CC   OS   cos3     0.0000     0.0000      0.0000      0.0000
# ethers OPLS-AA
HC   CT   CT   OE   cos3     0.0000     0.0000      1.9581      0.0000
HC   CT   OE   CT   cos3     0.0000     0.0000      3.1798      0.0000
CT   CT   OE   CT   cos3     2.7196    -1.0460      2.8033      0.0000
NA   CT   CT   OE   cos3     7.1588    -2.0920      2.7740      0.0000     
# thiols OPLS-AA JACS118:11225(1996)
CT   CT   SH   HS   cos3    -3.1757    -1.1799      2.5230      0.0000
HC   CT   SH   HS   cos3     0.0000     0.0000      1.8870      0.0000
HC   CT   CT   SH   cos3     0.0000     0.0000      1.8912      0.0000
# thioimidazolium
NA   CT   CT   SH   cos3     2.4393    -4.8660      0.5899      0.0000
# semifluorinated alkanes JPCA:106:10116(2002)
HC   CT   CF   F    cos3     0.0000     0.0000      1.2134      0.0000
F    CF   CT   HC   cos3     0.0000     0.0000      1.2134      0.0000
F    CF   CT   CT   cos3     0.0000     0.0000      1.9372      0.0000
F    CF   CF   CT   cos3     0.0000     0.0000      2.7656      0.0000
HC   CT   CT   CF   cos3     0.0000     0.0000      0.5565      0.0000
HC   CT   CF   CF   cos3     0.0000     0.0000      0.7573      0.0000
CF   CF   CF   CT   cos4    14.6750    -0.9179     -2.8980     -2.0174
CF   CF   CT   CT   cos4    -0.5881    -0.7642     -0.3170     -0.3179
CF   CT   CT   NA   cos3     0.0000     0.0000      0.0000      0.0000
# pyridinium AMBER (cycle) JPCB110:19586(2006)
CA   CA   CA   CA   cos3     0.0000    30.3340      0.0000      0.0000
NA   CA   CA   CA   cos3     0.0000    30.3340      0.0000      0.0000
HA   CA   CA   CA   cos3     0.0000    30.3340      0.0000      0.0000
HA   CA   CA   NA   cos3     0.0000    30.3340      0.0000      0.0000
HA   CA   CA   HA   cos3     0.0000    30.3340      0.0000      0.0000
CA   NA   CA   HA   cos3     0.0000    12.5520      0.0000      0.0000
CT   NA   CA   HA   cos3     0.0000    12.5520      0.0000      0.0000
CA   NA   CA   CA   cos3     0.0000    12.5520      0.0000      0.0000
CT   NA   CA   CA   cos3     0.0000    12.5520      0.0000      0.0000
HC   CT   NA   CA   cos3     0.0000     0.0000      0.0000      0.0000
CT   CT   NA   CA   cos4     0.0000     1.1120      0.0000      0.6900
# improper pyridinium ring AMBER
#CA   CA   CA   HA   cos3     0.0000     9.2000      0.0000      0.0000
#CA   CA   NA   HA   cos3     0.0000     9.2000      0.0000      0.0000
#CA   CA   NA   CT   cos3     0.0000     8.3700      0.0000      0.0000
# ammonium (also pyrrolidinium) OPLS-AA JACS121:4827(1999)
HC   CT   CT   N3   cos3    -4.2384    -2.9665      1.9790      0.0000
CT   CT   CT   N3   cos3    10.0081    -2.8200      2.3012      0.0000
CT   N3   CT   CT   cos3     1.7405    -0.5356      2.9079      0.0000
HC   CT   N3   CT   cos3     0.0000     0.0000      2.3430      0.0000
H    N3   CT   HC   cos3     0.0000     0.0000      0.0000      0.0000
H    N3   CT   CT   cos3     0.0000     0.0000      0.0000      0.0000
#Cholinium: unpublished (Ferid + Agilio)
OH   CT   CT   N3   cos3   -44.0515    -5.4349      0.0000      0.0000
#OH   CT   CT   N3   cos4   -44.0515    -5.0148      0.0000     -3.1510
# phosphonium OPLS-AA 
CT   P3   CT   HC   cos3     0.0000     0.0000      0.9270      0.0000
CT   P3   CT   CT   cos3     0.0000     0.0000      1.1330      0.0000
P3   CT   CT   HC   cos3     0.0000     0.0000      0.4650      0.0000
P3   CT   CT   CT   cos3    -3.2480     0.9880     -0.7150      0.0000
# triflate and bistriflylamide JPCB108:16893(2004)
OBT  SBT  CF   F    cos3     0.0000     0.0000      1.4510      0.0000
NBT  SBT  CF   F    cos3     0.0000     0.0000      1.3220      0.0000
OBT  SBT  NBT  SBT  cos3     0.0000     0.0000     -0.0150      0.0000
SBT  NBT  SBT  CF   cos3    32.7730   -10.4200     -3.1950      0.0000
# bis(fluorosulfonyl)amide
F    SBT  NBT  SBT  cos4    13.4514   -12.3373     -8.4874     -2.8654
# longer perfluoroalkanerosulfonylamides
SBT  CF   CF   F    cos3     0.0000     0.0000      1.4530      0.0000
OBT  SBT  CF   CF   cos3     0.0000     0.0000     -0.7400      0.0000
NBT  SBT  CF   CF   cos3    -3.0940     0.0000      0.0000      0.0000
SBT  CF   CF   CF   cos4    50.0900     0.0000     -4.6260     -4.0080
# perfluoroalkanes OPLS-AA JPCA105:4118(2001)
F    CF   CF   F    cos3   -10.4600     0.0000      1.0460      0.0000
F    CF   CF   CF   cos3     1.2552     0.0000      1.6736      0.0000
CF   CF   CF   CF   cos4    27.7064     3.9664     -5.8074     -8.8617
# dicyanamide JPCB110:19586(2006)
NZA  CZA  N3A  CZA  cos3     4.0800     0.0000      0.0000      0.0000
# alkylsulfates JPCB112:5039(2008)
OS   SO   OC   CT   cos3     0.0000     0.0000      2.4815      0.0000
SO   OC   CT   HC   cos3     0.0000     0.0000      1.6858      0.0000
SO   OC   CT   CT   cos3    -6.0142    -3.1133      1.4941      0.0000
OC   CT   CT   HC   cos3     0.0000     0.0000      2.0698      0.0000
OC   CT   CT   CT   cos3     4.3893    -1.8273      2.9705      0.0000
# alkylsulfonates JPCB112:5039(2008)
OS   SO   CT   HC   cos3     0.0000     0.0000      1.6250      0.0000
OS   SO   CT   CT   cos3     0.0000     0.0000      1.3938      0.0000
SO   CT   CT   HC   cos3     0.0000     0.0000      1.3797      0.0000
SO   CT   CT   CT   cos3   -16.1000    -2.0046      0.7674      0.0000
# acetate OPLS-AA JPCB (2004)
HC   CT   CO2  O2   cos3     0.0000     0.0000      0.0000      0.0000
# phenyl AMBER JACS 117: 5179 (1995)
CT   CA   CA   CA   cos3     0.0000     30.334      0.0000      0.0000
CT   CA   CA   HA   cos3     0.0000     30.334      0.0000      0.0000
CA   CA   CT   HC   cos3     0.0000     0.0000      0.0000      0.0000
CW   NA   CT   CA   cos3     0.0000    11.2968      0.0000      0.0000
CR   NA   CT   CA   cos3     0.0000    11.2968      0.0000      0.0000
NA   CT   CA   CA   cos3     0.0000    30.3340      0.0000      0.0000
# improper dihedral
#CA   CA    CA   CT   cos3     0.0000     9.2048      0.0000     0.0000
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